Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Purpurin synonyms


Graphical representations:


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Molecular Formula: C14H8O5

Natural Isotopic Abundance Mass: 256.21032

Mono-Isotopic Molecular Masses:

  • C12N14: 256.037173356
  • C13N14: 270.084141088
  • C12N15: 256.037173356
  • C13N15: 270.084141088

InChI string: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

IUPAC: 1,2,4-trihydroxyanthracene-9,10-dione

BMRB Ligand Expo: 9TF
PubChem Compound (CID): 6683

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,